CID 70015745

C27H39LiO6P — CID 70015745

IUPAC—
SMILESCOc1cccc(OC)c1C(=O)Pc1c(OC(C)(C)C)cc(OC(C)(C)C)cc1OC(C)(C)C.[Li]
InChIInChI=1S/C27H39O6P.Li/c1-25(2,3)31-17-15-20(32-26(4,5)6)23(21(16-17)33-27(7,8)9)34-24(28)22-18(29-10)13-12-14-19(22)30-11;/h12-16,34H,1-11H3;
InChIKeyXSJLAZMSMIIVIE-UHFFFAOYSA-N
MW497.52 g/mol
LogP6.00
Rot. Bonds8

About CID 70015745

CID 70015745 (PubChem CID 70015745) has the molecular formula C27H39LiO6P and a molecular weight of 497.52 g/mol.

Molecular Properties

Compound NameCID 70015745
PubChem CID70015745
Molecular FormulaC27H39LiO6P
Molecular Weight497.52 g/mol
Exact Mass497.26
IUPAC Name—
SMILESCOc1cccc(OC)c1C(=O)Pc1c(OC(C)(C)C)cc(OC(C)(C)C)cc1OC(C)(C)C.[Li]
InChIInChI=1S/C27H39O6P.Li/c1-25(2,3)31-17-15-20(32-26(4,5)6)23(21(16-17)33-27(7,8)9)34-24(28)22-18(29-10)13-12-14-19(22)30-11;/h12-16,34H,1-11H3;
InChIKeyXSJLAZMSMIIVIE-UHFFFAOYSA-N
XLogP6.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;(2,4,6-trimethoxyphenyl)-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]phosphanylmethanone
CID 173245466
(2,6-dimethylphenyl)-[2,4,6-tris[(2-methylpropan-2-yl)oxy]phenyl]phosphanylmethanone
CID 18514070
lithium (2,6-dimethoxyphenyl)-(2,4,6-trimethoxyphenyl)phosphanylmethanone
CID 18514898
lithium;(2,6-dimethoxyphenyl)-[2-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]phosphanylmethanone;hydride
CID 173243510
[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18515293
[4-[(2-methylpropan-2-yl)oxy]phenyl]phosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 18514500
lithium (2,6-dimethoxyphenyl)-(2,6-dimethylphenyl)phosphanylmethanone
CID 18514916
CID 70016726
CID 70016726
[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate
CID 139895708
CID 70014966
CID 70014966
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173245850
lithium (2-chloro-6-methoxyphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone
CID 18514587

Frequently Asked Questions

What is the IUPAC name of CID 70015745?
The IUPAC name of CID 70015745 (CID 70015745) is not available.
What is the SMILES notation for CID 70015745?
The canonical SMILES for CID 70015745 is COc1cccc(OC)c1C(=O)Pc1c(OC(C)(C)C)cc(OC(C)(C)C)cc1OC(C)(C)C.[Li].
What is the InChIKey of CID 70015745?
The InChIKey is XSJLAZMSMIIVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O6P.Li/c1-25(2,3)31-17-15-20(32-26(4,5)6)23(21(16-17)33-27(7,8)9)34-24(28)22-18(29-10)13-12-14-19(22)30-11;/h12-16,34H,1-11H3;.
What are the key properties of CID 70015745?
CID 70015745 has a molecular weight of 497.52 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70015745 is sourced from PubChem (CID 70015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).